SN-38-d3 , CAS No.718612-49-8

CAS: 718612-49-8 Cat. No.: S333810 분자식: C₂₂H₁₇D₃N₂O₅ 분자량: 395.42

Synonyms

SN-38-d3 | CID 71434326 | DTXSID90849647 | (19S)-19-Ethyl-7,19-dihydroxy-10-(2,2,2-trideuterioethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione | HY-13704S | (4S)-4-Ethyl-11-(2,2,2-~2~H_3_

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Labelled SN-38, a metabolite of Irinotecan, a DNA topoisomerase inhibitor.

사양

동의어

SN-38-d3 | CID 71434326 | DTXSID90849647 | (19S)-19-Ethyl-7,19-dihydroxy-10-(2,2,2-trideuterioethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione | HY-13704S | (4S)-4-Ethyl-11-(2,2,2-~2~H_3_

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

정식 스마일

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O

IUPAC Name

(19S)-19-ethyl-7,19-dihydroxy-10-(2,2,2-trideuterioethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

InChIKey

FJHBVJOVLFPMQE-MVTYLIICSA-N

INCHI

1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1/i1D3

이성체 SMILES

[2H]C([2H])([2H])CC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O

분자량

395.42

Reaxy-Rn

4279374

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4279374&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 분류 Camptothecins

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Camptothecins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Camptothecins
• Alternative Parents: Hydroxyquinolines Pyranopyridines Pyridinones 1-hydroxy-2-unsubstituted benzenoids Tertiary alcohols Heteroaromatic compounds Carboxylic acid esters Lactams Lactones Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Camptothecin - Hydroxyquinoline - Pyranopyridine - Quinoline - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary alcohol - Carboxylic acid ester - Lactam - Lactone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Alcohol - Carbonyl group - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 용해성: Soluble in Dimethyl Sulfoxide
• 녹는점(°C): >210° C (dec.)
• 분자량: 395.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 395.156 Da
• Monoisotopic Mass: 395.156 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 820.000
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 718612-49-8, the molecular formula is C22H17D3N2O5, and the molecular weight is 395.42 g/mol. InChIKey FJHBVJOVLFPMQE-MVTYLIICSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.